Journal of Applied Crystallography
Journal of Applied
Crystallography
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J. Appl. Cryst.
(2008).
41
,
634-636
https://doi.org/10.1107/S0021889808005876
Download PDF of article
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Structure of K
2
TaF
7
at 993 K: the combined use of synchrotron powder data and solid-state DFT calculations
Ľ. Smrčok
,
M. Brunelli
,
M. Boča
and
M. Kucharík
The structure of the title compound was optimized by energy minimization in the solid state at the DFT level of theory using the lattice parameters obtained from high-temperature synchrotron X-ray powder diffraction data.
Keywords:
K
2
TaF
7
;
dipotassium tantalum heptafluoride
;
Rietveld refinement
;
powder diffraction
;
density functional theory
.
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